BioLiP

PDB

BioLiP

PDB CCD ID:

MWD

Number of entries in BioLiP:

Chemical formula:

C16 H21 Cl F N3 O2

InChI:

InChI=1S/C16H21ClFN3O2/c1-2-7-19-16(23)21-8-3-4-11(10-21)15(22)20-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1

InChIKey:

YXSFKFUFRNSJGC-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
ACDLabs 12.01	O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2)F)Cl
OpenEye OEToolkits 2.0.7	CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
CACTVS 3.385	CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
OpenEye OEToolkits 2.0.7	CCCNC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl

Name:

(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide

ChEMBL:

CHEMBL4463907

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).